N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide

C20H30N2O4S — CID 7702634

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide
SMILESCC(C)CN(C(=O)CO/N=C\c1ccc(C(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O4S/c1-15(2)12-22(19-9-10-27(24,25)14-19)20(23)13-26-21-11-17-5-7-18(8-6-17)16(3)4/h5-8,11,15-16,19H,9-10,12-14H2,1-4H3/b21-11-/t19-/m0/s1
InChIKeyFJCBYRGANOBRHG-POJBONIESA-N
MW394.54 g/mol
LogP2.83
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide (PubChem CID 7702634) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide
PubChem CID7702634
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide
SMILESCC(C)CN(C(=O)CO/N=C\c1ccc(C(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O4S/c1-15(2)12-22(19-9-10-27(24,25)14-19)20(23)13-26-21-11-17-5-7-18(8-6-17)16(3)4/h5-8,11,15-16,19H,9-10,12-14H2,1-4H3/b21-11-/t19-/m0/s1
InChIKeyFJCBYRGANOBRHG-POJBONIESA-N
XLogP2.83
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 5109746
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 7612355
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7669313
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880830
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4239390
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide (CID 7702634) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide is CC(C)CN(C(=O)CO/N=C\c1ccc(C(C)C)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide?
The InChIKey is FJCBYRGANOBRHG-POJBONIESA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-15(2)12-22(19-9-10-27(24,25)14-19)20(23)13-26-21-11-17-5-7-18(8-6-17)16(3)4/h5-8,11,15-16,19H,9-10,12-14H2,1-4H3/b21-11-/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide has a molecular weight of 394.54 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 7702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).